[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

C22H27NO3S — CID 26406741

IUPAC[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCCOc1cc(CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)ccc1O
InChIInChI=1S/C22H27NO3S/c1-3-26-20-13-16(10-11-19(20)24)14-23-12-6-7-17(15-23)22(25)18-8-4-5-9-21(18)27-2/h4-5,8-11,13,17,24H,3,6-7,12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyXKVRYXGQUJQGQB-QGZVFWFLSA-N
MW385.53 g/mol
LogP4.61
Rot. Bonds7

About [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 26406741) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID26406741
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCCOc1cc(CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)ccc1O
InChIInChI=1S/C22H27NO3S/c1-3-26-20-13-16(10-11-19(20)24)14-23-12-6-7-17(15-23)22(25)18-8-4-5-9-21(18)27-2/h4-5,8-11,13,17,24H,3,6-7,12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyXKVRYXGQUJQGQB-QGZVFWFLSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 765858
[(3S)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25449567
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
2-ethoxy-4-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106590288
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 126467965
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
N-ethyl-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 56785604

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (CID 26406741) is [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is CCOc1cc(CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)ccc1O.
What is the InChIKey of [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is XKVRYXGQUJQGQB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-26-20-13-16(10-11-19(20)24)14-23-12-6-7-17(15-23)22(25)18-8-4-5-9-21(18)27-2/h4-5,8-11,13,17,24H,3,6-7,12,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 385.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 26406741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).